LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 2.83671 2.83671 2.83671 Created orthogonal box = (0 -48.4766 0) to (24.2369 48.4766 2.83671) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.65213 3.65213 2.83671 Created 293 atoms create_atoms CPU = 0.000270128 secs 293 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.65213 3.65213 2.83671 Created 293 atoms create_atoms CPU = 0.000140905 secs 293 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXckgFbU/ffield.reax.Fe_O_C_H with DATE: 2011-02-18 System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 5 17 1 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (3) fix qeq/reax, perpetual, copy from (2) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Deleted 6 atoms, new total = 580 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 5 17 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Setting up cg style minimization ... Unit style : real Current step : 0 Per MPI rank memory allocation (min/avg/max) = 467.9 | 467.9 | 467.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -59323.532 0 -59323.532 -3658.0814 34 0 -59617.48 0 -59617.48 -8825.6456 Loop time of 14.4524 on 1 procs for 34 steps with 580 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -59323.5318323 -59617.4243466 -59617.4799547 Force two-norm initial, final = 436.363 3.55389 Force max component initial, final = 118.223 0.3147 Final line search alpha, max atom move = 0.0928935 0.0292336 Iterations, force evaluations = 34 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.083 | 13.083 | 13.083 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068026 | 0.0068026 | 0.0068026 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3612 | 1.3612 | 1.3612 | 0.0 | 9.42 Other | | 0.001757 | | | 0.01 Nlocal: 580 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13110 ave 13110 max 13110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 328504 ave 328504 max 328504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328504 Ave neighs/atom = 566.386 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : real Current step : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 467.9 | 467.9 | 467.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -59617.48 0 -59617.48 -8825.6456 6665.8347 40 0 -59620.925 0 -59620.925 87.841784 6630.4865 Loop time of 1.99404 on 1 procs for 6 steps with 580 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -59617.4799547 -59620.9231352 -59620.9245196 Force two-norm initial, final = 1509.52 4.49225 Force max component initial, final = 1355.77 0.693464 Final line search alpha, max atom move = 3.45116e-05 2.39325e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8602 | 1.8602 | 1.8602 | 0.0 | 93.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.13098 | 0.13098 | 0.13098 | 0.0 | 6.57 Other | | 0.001967 | | | 0.10 Nlocal: 580 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13096 ave 13096 max 13096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 330980 ave 330980 max 330980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330980 Ave neighs/atom = 570.655 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 5 17 1 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (4) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 469 | 469 | 469 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -59620.925 0 -59620.925 87.841784 Loop time of 1.90735e-06 on 1 procs for 0 steps with 580 atoms 209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 580 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13114 ave 13114 max 13114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 336137 ave 336137 max 336137 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336137 Ave neighs/atom = 579.547 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 469 | 469 | 469 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -2585.408 -59620.925 24.225257 96.953225 2.8230251 87.841784 89.005688 -6.0375587 277.01829 -3.9636701 2.1373278 256.87239 Loop time of 9.53674e-07 on 1 procs for 0 steps with 580 atoms 314.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 580 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13114 ave 13114 max 13114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 336137 ave 336137 max 336137 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359692 ave 359692 max 359692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359692 Ave neighs/atom = 620.159 Neighbor list builds = 0 Dangerous builds = 0 580 -2585.40796551919 eV 2.13732779083283 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:17